ethyl (2S,3S)-3-chloro-2-hydroxynonanoate

C11H21ClO3 — CID 10421641

IUPACethyl (2S,3S)-3-chloro-2-hydroxynonanoate
SMILESCCCCCC[C@H](Cl)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H21ClO3/c1-3-5-6-7-8-9(12)10(13)11(14)15-4-2/h9-10,13H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyYPADJTFJGZMSFC-VHSXEESVSA-N
MW236.74 g/mol
LogP2.49
Rot. Bonds8

About ethyl (2S,3S)-3-chloro-2-hydroxynonanoate

ethyl (2S,3S)-3-chloro-2-hydroxynonanoate (PubChem CID 10421641) has the molecular formula C11H21ClO3 and a molecular weight of 236.74 g/mol. Its IUPAC name is ethyl (2S,3S)-3-chloro-2-hydroxynonanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-chloro-2-hydroxynonanoate
PubChem CID10421641
Molecular FormulaC11H21ClO3
Molecular Weight236.74 g/mol
Exact Mass236.12
IUPAC Nameethyl (2S,3S)-3-chloro-2-hydroxynonanoate
SMILESCCCCCC[C@H](Cl)[C@@H](O)C(=O)OCC
InChIInChI=1S/C11H21ClO3/c1-3-5-6-7-8-9(12)10(13)11(14)15-4-2/h9-10,13H,3-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyYPADJTFJGZMSFC-VHSXEESVSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R,3S)-2,3-dihydroxydecanoate
CID 11107207
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CID 98049873
ethyl 2-dodecyltetradecanoate
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ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 2-hexyloctanoate
CID 18373010
ethyl (2R,3R)-2-amino-3-hydroxyhexadecanoate
CID 11638254
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl 2-ethyldocosanoate
CID 175304380
chloroform;ethanol;ethyl acetate;hexane
CID 158070292
dodecane;ethyl acetate
CID 173033257
ethyl acetate;pentakis(heptane)
CID 173012961

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-chloro-2-hydroxynonanoate?
The IUPAC name of ethyl (2S,3S)-3-chloro-2-hydroxynonanoate (CID 10421641) is ethyl (2S,3S)-3-chloro-2-hydroxynonanoate.
What is the SMILES notation for ethyl (2S,3S)-3-chloro-2-hydroxynonanoate?
The canonical SMILES for ethyl (2S,3S)-3-chloro-2-hydroxynonanoate is CCCCCC[C@H](Cl)[C@@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S,3S)-3-chloro-2-hydroxynonanoate?
The InChIKey is YPADJTFJGZMSFC-VHSXEESVSA-N. The full InChI is InChI=1S/C11H21ClO3/c1-3-5-6-7-8-9(12)10(13)11(14)15-4-2/h9-10,13H,3-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of ethyl (2S,3S)-3-chloro-2-hydroxynonanoate?
ethyl (2S,3S)-3-chloro-2-hydroxynonanoate has a molecular weight of 236.74 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-chloro-2-hydroxynonanoate is sourced from PubChem (CID 10421641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).